Methyl 4-{[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]methyl}benzoate
Basic information
- CAS
302549-10-6- Standard SMILES
COC(=O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)cc1- InChIKey
DJNFTCQTTKQPPR-UHFFFAOYSA-N- Molecular formula
- C21H18O5
- Average molar mass
- 350.4 g/mol
- Monoisotopic mass
- 350.11542367
Names & identifiers
- Preferred name
- Methyl 4-{[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]methyl}benzoate
- IUPAC
- methyl 4-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoate
- English name
- methyl 4-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoate
- Molecular formula
- C21H18O5
- Molecular weight
- 350.36
Names & synonyms
302549-10-6methyl 4-{[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]methyl}benzoatemethyl 4-(((4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)methyl)benzoateCBMicro_002632methyl 4-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoateOprea1_402881SMSF0018558EiM07-13718STK921138AKOS001629764CB04571CCG-348860
Show more names
Benzoic acid, 4-[[(1,2,3,4-tetrahydro-4-oxocyclopenta[c][1]benzopyran-7-yl)oxy]methyl]-, methyl ester
BIM-0002850.P001SR-01000442939SR-01000442939-1Z25858715ME 4-(((4-OXO-1,2,3,4-TETRAHYDROCYCLOPENTA(C)CHROMEN-7-YL)OXY)METHYL)BENZOATEmethyl 4-{[(4-oxo-1,2,3,4-tetrahydrobenzo[b]cyclopenta[d]pyran-7-yl)oxy]methyl}benzoate
Database identifiers
- CAS
302549-10-6- PubChem CID
- 986535
- EC Number
- 169-181-2
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 587
Physicochemical properties
- Boiling point
- 561.3 · 561.3±50.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Chronic 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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